Structure of molecule 30410

Molecule card · MolClass #30410

17402848

17402848: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
17402848Antifungal Pump Inhibitors · compound_name
17402848Mitochondrial Fusion · compound_name
MolClass ID
30410
InChIKey
GGAOILGQGKKKOA-UHFFFAOYSA-N
Canonical SMILES
N#Cc2cnn3c1ccccc1c(nc23)N4CCCCC4
Standard InChI
InChI=1S/C16H15N5/c17-10-12-11-18-21-14-7-3-2-6-13(14)16(19-15(12)21)20-8-4-1-5-9-20/h2-3,6-7,11H,1,4-5,8-9H2
Stored Murcko scaffold
n1ccc2nc(c3ccccc3n12)N4CCCCC4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
57.22 Ų
CDK 2.12 · 2026-08-19
Molecular weight
277.324 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.456
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 17402848

  • Mitochondrial Fusion

    Dataset #19 · 17402848